N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H16N4O3S — CID 82176944

IUPACN-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2cc(N)c(OC)c(OC)c2)s1
InChIInChI=1S/C13H16N4O3S/c1-4-10(18)15-13-17-16-12(21-13)7-5-8(14)11(20-3)9(6-7)19-2/h5-6H,4,14H2,1-3H3,(H,15,17,18)
InChIKeyBFYAPKOGILQONO-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.15
Rot. Bonds5

About N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 82176944) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID82176944
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2cc(N)c(OC)c(OC)c2)s1
InChIInChI=1S/C13H16N4O3S/c1-4-10(18)15-13-17-16-12(21-13)7-5-8(14)11(20-3)9(6-7)19-2/h5-6H,4,14H2,1-3H3,(H,15,17,18)
InChIKeyBFYAPKOGILQONO-UHFFFAOYSA-N
XLogP2.15
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977320
N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;trihydrochloride
CID 3074031
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176867
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176854
N-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 71392216
N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 82176796
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 82176847
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 82176862
3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
CID 42736551
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2359813
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 743395

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 82176944) is N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(-c2cc(N)c(OC)c(OC)c2)s1.
What is the InChIKey of N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is BFYAPKOGILQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-10(18)15-13-17-16-12(21-13)7-5-8(14)11(20-3)9(6-7)19-2/h5-6H,4,14H2,1-3H3,(H,15,17,18).
What are the key properties of N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 308.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 82176944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).